2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-3-nitrobenzamide

C11H12F2N2O5S — CID 103740069

IUPAC2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-3-nitrobenzamide
SMILESCC(CS(C)(=O)=O)NC(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C11H12F2N2O5S/c1-6(5-21(2,19)20)14-11(16)9-7(12)3-4-8(10(9)13)15(17)18/h3-4,6H,5H2,1-2H3,(H,14,16)
InChIKeyXRFMYXKATWDGLP-UHFFFAOYSA-N
MW322.29 g/mol
LogP1.04
Rot. Bonds5

About 2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-3-nitrobenzamide

2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-3-nitrobenzamide (PubChem CID 103740069) has the molecular formula C11H12F2N2O5S and a molecular weight of 322.29 g/mol. Its IUPAC name is 2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-3-nitrobenzamide
PubChem CID103740069
Molecular FormulaC11H12F2N2O5S
Molecular Weight322.29 g/mol
Exact Mass322.04
IUPAC Name2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-3-nitrobenzamide
SMILESCC(CS(C)(=O)=O)NC(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C11H12F2N2O5S/c1-6(5-21(2,19)20)14-11(16)9-7(12)3-4-8(10(9)13)15(17)18/h3-4,6H,5H2,1-2H3,(H,14,16)
InChIKeyXRFMYXKATWDGLP-UHFFFAOYSA-N
XLogP1.04
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethylsulfanylbutan-2-yl)-2,6-difluoro-3-nitrobenzamide
CID 103740722
2,6-difluoro-N-(3-methylpentan-2-yl)-3-nitrobenzamide
CID 103740622
ethyl 2-[(2,6-difluoro-3-nitrobenzoyl)amino]propanoate
CID 79757786
(2S)-2-[(2,6-difluoro-3-nitrobenzoyl)amino]-3-hydroxypropanoic acid
CID 79773251
2,6-difluoro-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 103740568
2-amino-6-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide
CID 107123180
2-amino-6-fluoro-N-(4-methylpentan-2-yl)-3-nitrobenzamide
CID 107122944
N-(1-aminobutan-2-yl)-2,6-difluoro-3-nitrobenzamide
CID 79772922
3-[(2,6-difluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 79773538
2,6-difluoro-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzamide
CID 103916598
2-amino-6-fluoro-N-(4-methoxybutan-2-yl)-3-nitrobenzamide
CID 107123219
3-(methylamino)-N-(1-methylsulfonylpropan-2-yl)-4-nitrobenzamide
CID 64642302

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-3-nitrobenzamide?
The IUPAC name of 2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-3-nitrobenzamide (CID 103740069) is 2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-3-nitrobenzamide?
The canonical SMILES for 2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-3-nitrobenzamide is CC(CS(C)(=O)=O)NC(=O)c1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of 2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-3-nitrobenzamide?
The InChIKey is XRFMYXKATWDGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O5S/c1-6(5-21(2,19)20)14-11(16)9-7(12)3-4-8(10(9)13)15(17)18/h3-4,6H,5H2,1-2H3,(H,14,16).
What are the key properties of 2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-3-nitrobenzamide?
2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-3-nitrobenzamide has a molecular weight of 322.29 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 103740069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).